相关论文: Investigating finite-size effects in molecular dyn…
We report results of molecular dynamics simulations to understand the role of solute and solute-solvent interaction on solute diffusivity in a solid solution within a body centered cubic solid when the solute size is significantly smaller…
The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring…
We have extended our recent molecular-dynamic simulations of memristors to include the effect of thermal inhomogeneities on mobile ionic species appearing during operation of the device. Simulations show a competition between an attractive…
We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…
When applied to binary solutions, thermal gradients lead to the generation of concentration-gradients and thus to inhomogeneous systems. While being known for more than 150 years, the molecular origins for this phenomenon are still debated,…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Recently gigantic peaks in thermodynamic response functions have been observed at finite temperature for one-dimensional models with short-range coupling, closely resembling a second-order phase transition. Thus, we will analyze the finite…
By performing molecular dynamics simulations with up to 132 million coarse-grained particles in half-micron sized boxes, we show that hydrodynamics quantitatively explains the finite-size effects on diffusion of lipids, proteins, and carbon…
The size effect in ferroelectrics is treated as a competition between the geometrical symmetry of the ferroelectric sample and its crystalline symmetry. The manifestation of this competition is shown to be polarization rotation, which is…
We study the contribution of advection by thermal velocity fluctuations to the effective diffusion coefficient in a mixture of two identical fluids. The steady-state diffusive flux in a finite system subject to a concentration gradient is…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
Finite volume effects are studied both with low-momentum cutoff and with momentum discretization in the framework of an (axial)vector meson extended quark-meson model with Polyakov-loop variables. In the momentum cutoff scenario, the CEP…
We analyze thermodynamic models for fluid systems in equilibrium based on a virial expansion of the internal energy in terms of the volume density. We prove that the models, formulated for finite-size systems with $N$ particles, are exactly…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
We present a theoretical study of a nanowire made of a three-dimensional topological insulator. The bulk topological insulator is described by a continuum-model Hamiltonian, and the cylindrical-nanowire geometry is modelled by a hard-wall…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
We study the proximity effect in a one-dimensional nanowire strongly coupled to a finite superconductor with a characteristic size which is much shorter than its coherence length. Such geometries have become increasingly relevant in recent…
We present the first analytic study of finite-size effects on critical diffusion above and below T_c of three-dimensional Ising-like systems whose order parameter is coupled to a conserved density. We also calculate the finite-size…
The suppression of order parameter fluctuations at the boundaries causes the ultrasonic attenuation near the superfluid transition to be lowered below the bulk value. We calculate explicitly the first deviation from the bulk value for…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…